9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate

C35H45N5O4 — CID 157055188

IUPAC9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
SMILESCCCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCOC4)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O4/c1-2-11-35(41)44-27-9-7-5-3-4-6-8-26-43-34-22-18-32(19-23-34)39-37-30-14-12-29(13-15-30)36-38-31-16-20-33(21-17-31)40-24-10-25-42-28-40/h12-23H,2-11,24-28H2,1H3/b38-36+,39-37+
InChIKeyDRBPIIQVENYJJY-NFSGFYSESA-N
MW599.78 g/mol
LogP10.15
Rot. Bonds18

About 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate

9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate (PubChem CID 157055188) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate.

Molecular Properties

Compound Name9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
PubChem CID157055188
Molecular FormulaC35H45N5O4
Molecular Weight599.78 g/mol
Exact Mass599.35
IUPAC Name9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
SMILESCCCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCOC4)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O4/c1-2-11-35(41)44-27-9-7-5-3-4-6-8-26-43-34-22-18-32(19-23-34)39-37-30-14-12-29(13-15-30)36-38-31-16-20-33(21-17-31)40-24-10-25-42-28-40/h12-23H,2-11,24-28H2,1H3/b38-36+,39-37+
InChIKeyDRBPIIQVENYJJY-NFSGFYSESA-N
XLogP10.15
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 166512675
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate?
The IUPAC name of 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate (CID 157055188) is 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate.
What is the SMILES notation for 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate?
The canonical SMILES for 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate is CCCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCOC4)cc3)cc2)cc1.
What is the InChIKey of 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate?
The InChIKey is DRBPIIQVENYJJY-NFSGFYSESA-N. The full InChI is InChI=1S/C35H45N5O4/c1-2-11-35(41)44-27-9-7-5-3-4-6-8-26-43-34-22-18-32(19-23-34)39-37-30-14-12-29(13-15-30)36-38-31-16-20-33(21-17-31)40-24-10-25-42-28-40/h12-23H,2-11,24-28H2,1H3/b38-36+,39-37+.
What are the key properties of 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate?
9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate has a molecular weight of 599.78 g/mol, XLogP of 10.15, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate is sourced from PubChem (CID 157055188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).